#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:36:40 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1189 $ #$URL: svn://172.16.1.111/rod/cif/2/20/00/2200009.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200009 loop_ _publ_author_name 'Bowman, Michael G.' 'Downs, Robert T.' 'Yang, Hexiong' _publ_section_title ; Penikisite, BaMg~2~Al~2~(PO~4~)~3~(OH)~3~, isostructural with bjarebyite ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 4 _journal_page_last 5 _journal_paper_doi 10.1107/S1600536812051793 _journal_volume 69 _journal_year 2013 _chemical_compound_source R130106 _chemical_formula_moiety 'Al4 H6 Mg3.94 Mn0.06 O30 P6, 2(Ba)' _chemical_formula_sum 'Al2 Ba H3 Mg1.97 Mn0.03 O15 P3' _chemical_formula_weight 576.77 _chemical_name_common penikisite _chemical_name_systematic ; Barium dimagnesium dialuminium triphosphate trihydroxide ; _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 100.505(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.9577(4) _cell_length_b 12.0150(5) _cell_length_c 4.9079(2) _cell_measurement_reflns_used 6030 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32.556 _cell_measurement_theta_min 2.870 _cell_volume 519.37(4) _computing_cell_refinement 'SAINT (Bruker, 2004)' _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_data_reduction 'SAINT (Bruker, 2004)' _computing_molecular_graphics 'XtalDraw (Downs & Hall-Wallace, 2003)' _computing_publication_material 'publCIF (Westrip, 2010)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0196 _diffrn_reflns_av_sigmaI/netI 0.0163 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 7681 _diffrn_reflns_theta_full 32.55 _diffrn_reflns_theta_max 32.55 _diffrn_reflns_theta_min 2.87 _exptl_absorpt_coefficient_mu 4.715 _exptl_absorpt_correction_T_max 0.7042 _exptl_absorpt_correction_T_min 0.6763 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick 2005)' _exptl_crystal_density_diffrn 3.688 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cube _exptl_crystal_F_000 549 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.724 _refine_diff_density_min -0.803 _refine_ls_extinction_coef 0.0021(5) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 119 _refine_ls_number_reflns 1970 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.137 _refine_ls_R_factor_all 0.0155 _refine_ls_R_factor_gt 0.0150 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.2753P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0387 _refine_ls_wR_factor_ref 0.0389 _reflns_number_gt 1925 _reflns_number_total 1970 _reflns_threshold_expression I>2\s(I) _cod_data_source_file hb7009.cif _cod_data_source_block I _cod_database_code 2237321 _raman_determination_method experimental _raman_measurement_device.location 'Arizona University' _raman_measurement_device.company 'Thermo Scientific' _raman_measurement_device.model 'Nicolet Almega XR' _raman_measurement_device.optics_type microscope _raman_measurement_device.microscope_system dispersive _raman_measurement_device.microscope_objective_magnification 50 _raman_measurement_device.microscope_numerical_aperture 0.5 _raman_measurement_device.excitation_laser_type helium-neon _raman_measurement_device.excitation_laser_wavelength 780 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 12 _raman_measurement_device.direction_polarization unoriented _raman_measurement_device.spot_size 1 _raman_measurement_device.diffraction_grating 400 _raman_measurement.environment Air _raman_measurement.environment_details ; The sample was measured in air. ; _raman_measurement.temperature 300 _raman_measurement.pressure 100 _raman_measurement.background_subtraction no _raman_measurement.background_subtraction_details ; No background subtraction method was applied. ; _raman_measurement.baseline_correction no _raman_measurement.baseline_correction_details ; No baseline correction method was applied. ; _raman_measurement.integration_time 10 _rod_data_source.file R130106.rod _rod_data_source.block 3500000 _rod_database.code 2200009 loop_ _raman_complementary.id _raman_complementary.method 1 XRD loop_ _raman_measurement_device_calibration.id _raman_measurement_device_calibration.standard 1 neon_lamp loop_ _rod_related_entry.id _rod_related_entry.code _rod_related_entry.database _rod_related_entry.uri _rod_related_entry.description 1 2237321 COD http://www.crystallography.net/cod/2237321.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 90.71747 0.0000000E+00 91.19958 4.424454 91.68170 8.316330 92.16382 9.991180 92.64594 10.13341 93.12805 10.20909 93.61017 10.20865 94.09229 9.421875 94.57440 6.913910 95.05651 5.851242 95.53863 6.440002 96.02074 7.733795 96.50286 9.088043 96.98498 9.938660 97.46709 9.853821 97.94921 9.132813 98.43133 7.263916 98.91344 5.989395 99.39556 5.104904 99.87768 4.546005 100.3598 3.978943 100.8419 3.105606 101.3240 1.958557 101.8061 1.030396 102.2883 0.4738460 102.7704 0.1733400 103.2525 1.9714000E-02 103.7346 0.1088560 104.2167 0.1506200 104.6988 0.1727450 105.1810 0.2264250 105.6631 0.3116300 106.1452 0.5024570 106.6273 0.7573390 107.1094 0.7281490 107.5915 0.4028780 108.0737 9.9179996E-03 108.5558 0.4494630 109.0379 0.9471130 109.5200 1.491730 110.0021 1.935104 110.4842 2.217422 110.9664 3.046143 111.4485 4.611237 111.9306 6.522095 112.4127 8.707962 112.8948 11.09052 113.3769 13.55531 113.8591 15.85318 114.3412 17.75386 114.8233 19.91948 115.3054 22.91818 115.7875 25.90425 116.2696 28.03238 116.7517 28.95276 117.2339 28.79938 117.7160 27.40542 118.1981 24.37590 118.6802 21.38793 119.1623 18.98508 119.6444 17.00640 120.1266 14.94968 120.6087 12.51981 121.0908 9.978371 121.5729 7.789070 122.0550 5.955208 122.5371 4.433754 123.0193 3.219002 123.5014 2.326210 123.9835 1.794876 124.4656 1.848564 124.9477 2.206177 125.4298 2.642189 125.9120 3.109718 126.3941 3.523590 126.8762 3.679741 127.3583 3.213051 127.8404 3.127876 128.3225 3.971260 128.8047 5.278290 129.2868 6.393311 129.7689 6.867882 130.2510 6.775955 130.7331 7.276794 131.2152 9.588684 131.6974 11.58601 132.1795 12.19462 132.6616 11.73473 133.1437 11.04956 133.6258 10.81531 134.1079 11.06345 134.5901 10.69736 135.0722 9.492607 135.5543 8.015701 136.0364 6.445099 136.5185 4.839561 137.0006 3.342232 137.4828 2.109413 137.9649 1.109116 138.4470 0.6370620 138.9291 1.267860 139.4112 2.209679 139.8933 2.468201 140.3755 1.728065 140.8576 0.6815870 141.3397 0.2447740 141.8218 0.3467710 142.3039 0.4918670 142.7860 0.3572010 143.2681 7.9535998E-02 143.7503 0.1997150 144.2324 1.098396 144.7145 2.143440 145.1966 2.763695 145.6787 2.951782 146.1608 3.003990 146.6430 3.181252 147.1251 3.505684 147.6072 3.736549 148.0893 3.822762 148.5714 4.325981 149.0535 4.706139 149.5357 4.962891 150.0178 5.095375 150.4999 5.113907 150.9820 5.021652 151.4641 4.770531 151.9462 4.188492 152.4284 3.564842 152.9105 3.134193 153.3926 2.991753 153.8747 3.026634 154.3568 2.959351 154.8389 2.798981 155.3211 2.500717 155.8032 1.808052 156.2853 1.045052 156.7674 0.6769790 157.2495 0.9613040 157.7316 1.699928 158.2138 2.022446 158.6959 1.616188 159.1780 1.204353 159.6601 0.8978730 160.1422 0.7138900 160.6243 0.6991580 161.1065 0.9183730 161.5886 1.313339 162.0707 1.590324 162.5528 1.629974 163.0349 1.675339 163.5170 1.960922 163.9991 2.442421 164.4813 2.737030 164.9634 2.550102 165.4455 2.049950 165.9276 1.622536 166.4097 1.328117 166.8918 1.070824 167.3740 0.7247310 167.8561 0.2596360 168.3382 0.1584400 168.8203 0.3985670 169.3024 0.5262600 169.7845 0.6111070 170.2667 0.6181870 170.7488 0.6267010 171.2309 0.8944320 171.7130 1.727005 172.1951 2.243294 172.6772 1.978271 173.1594 1.268059 173.6415 0.5652080 174.1236 0.1007840 174.6057 0.1361920 175.0878 0.1858670 175.5699 0.2465360 176.0521 0.5329130 176.5342 0.4275590 177.0163 6.4406998E-02 177.4984 0.3228150 177.9805 0.5657810 178.4626 0.6588290 178.9448 0.6770860 179.4269 0.4693830 179.9090 0.3381580 180.3911 0.3228680 180.8732 0.4548110 181.3553 0.8306730 181.8375 1.601654 182.3196 2.876801 182.8017 3.449490 183.2838 2.754158 183.7659 2.026264 184.2480 1.905651 184.7301 2.367729 185.2123 2.965557 185.6944 3.280670 186.1765 3.261513 186.6586 3.502556 187.1407 4.292259 187.6228 5.123173 188.1050 5.587265 188.5871 5.650715 189.0692 5.607334 189.5513 5.682098 190.0334 5.879745 190.5155 6.232582 190.9977 6.761078 191.4798 7.440262 191.9619 8.298733 192.4440 9.369747 192.9261 10.44439 193.4082 11.26458 193.8904 11.90943 194.3725 12.62181 194.8546 13.55270 195.3367 14.58723 195.8188 15.44215 196.3009 15.93742 196.7831 16.63039 197.2652 18.04837 197.7473 19.97794 198.2294 21.88023 198.7115 23.42323 199.1936 24.70760 199.6758 26.14522 200.1579 27.79455 200.6400 29.54894 201.1221 31.30912 201.6042 33.11226 202.0863 35.00095 202.5685 37.00878 203.0506 39.13060 203.5327 41.28507 204.0148 43.49485 204.4969 45.70367 204.9790 47.98386 205.4612 50.24713 205.9433 52.33170 206.4254 54.12794 206.9075 55.64207 207.3896 56.72436 207.8717 57.08589 208.3539 57.24791 208.8360 57.58280 209.3181 57.88866 209.8002 57.61460 210.2823 56.18945 210.7644 53.47414 211.2466 50.93650 211.7287 48.67347 212.2108 46.48573 212.6929 44.26007 213.1750 42.02728 213.6571 39.87994 214.1393 37.92097 214.6214 36.18524 215.1035 34.41912 215.5856 32.45872 216.0677 30.61518 216.5498 29.03111 217.0320 27.70727 217.5141 26.53590 217.9962 25.42215 218.4783 24.36431 218.9604 23.53258 219.4425 22.97036 219.9247 22.56370 220.4068 22.31099 220.8889 22.18182 221.3710 22.02271 221.8531 21.64458 222.3352 21.04159 222.8174 20.80196 223.2995 21.32249 223.7816 21.90927 224.2637 22.04036 224.7458 21.69393 225.2279 21.14631 225.7100 20.52240 226.1922 19.86029 226.6743 19.40585 227.1564 19.30939 227.6385 19.35295 228.1206 19.35008 228.6027 19.28983 229.0849 19.23287 229.5670 19.24538 230.0491 19.28814 230.5312 19.24554 231.0133 19.10809 231.4954 18.91505 231.9776 18.68935 232.4597 18.42023 232.9418 18.08596 233.4239 17.56995 233.9060 16.95506 234.3881 16.40649 234.8703 15.96393 235.3524 15.61486 235.8345 15.38338 236.3166 15.30326 236.7987 15.18996 237.2808 14.92784 237.7630 14.57445 238.2451 14.21621 238.7272 13.93533 239.2093 13.57666 239.6914 12.73385 240.1735 11.10659 240.6557 9.972912 241.1378 10.31608 241.6199 11.15614 242.1020 11.57999 242.5841 11.24467 243.0662 10.49282 243.5484 9.869617 244.0305 9.379105 244.5126 9.014816 244.9947 8.875294 245.4768 8.802765 245.9589 8.688385 246.4410 8.497986 246.9232 8.202309 247.4053 7.711174 247.8874 6.905899 248.3695 6.194550 248.8516 5.578747 249.3337 5.112373 249.8159 4.867287 250.2980 4.861885 250.7801 5.016121 251.2622 5.239811 251.7443 5.681114 252.2264 5.825970 252.7086 5.279331 253.1907 4.694698 253.6728 4.575146 254.1549 5.030800 254.6370 5.760838 255.1191 6.327076 255.6013 6.694889 256.0834 6.950611 256.5655 7.012005 257.0476 7.046658 257.5297 7.130249 258.0118 7.292942 258.4940 7.560612 258.9761 7.992695 259.4582 8.717484 259.9403 9.276466 260.4224 9.383320 260.9045 9.580135 261.3867 10.26594 261.8688 11.44254 262.3509 12.77683 262.8330 13.89209 263.3151 14.70986 263.7972 15.58610 264.2794 16.43192 264.7615 17.39153 265.2436 18.56757 265.7257 19.94260 266.2078 21.42006 266.6899 22.91243 267.1721 24.41745 267.6542 25.93806 268.1363 27.69345 268.6184 29.26775 269.1005 30.29450 269.5826 30.90167 270.0648 31.60322 270.5469 32.89089 271.0290 34.79965 271.5111 35.93134 271.9932 36.07194 272.4753 35.83442 272.9575 35.40906 273.4396 34.81385 273.9217 34.04057 274.4038 33.09336 274.8859 31.96090 275.3680 30.49285 275.8501 28.46192 276.3322 26.42696 276.8144 24.54677 277.2965 22.79464 277.7786 21.11562 278.2607 19.48738 278.7428 17.89802 279.2249 16.27690 279.7071 14.56430 280.1892 12.89017 280.6713 11.25260 281.1534 9.678371 281.6355 8.207390 282.1176 6.855122 282.5998 5.623707 283.0819 4.564064 283.5640 3.669941 284.0461 2.908230 284.5282 2.307957 285.0103 1.828133 285.4925 1.416481 285.9746 1.058426 286.4567 0.7482760 286.9388 0.4810300 287.4209 0.2694510 287.9030 5.8270000E-02 288.3852 0.1502150 288.8673 0.3657610 289.3494 0.6307300 289.8315 0.9598620 290.3136 1.240089 290.7957 1.313129 291.2779 1.149509 291.7600 0.9945910 292.2421 0.8736570 292.7242 0.7709050 293.2063 0.6973610 293.6884 0.6519240 294.1706 0.5550960 294.6527 0.3207780 295.1348 5.7457000E-02 295.6169 0.4305760 296.0990 0.8366580 296.5811 1.204990 297.0633 1.416855 297.5454 1.491051 298.0275 1.651318 298.5096 2.062202 298.9917 2.709381 299.4738 3.379417 299.9560 4.206730 300.4381 4.931400 300.9202 5.271965 301.4023 5.328312 301.8844 5.574646 302.3665 6.301708 302.8487 7.370594 303.3308 8.329372 303.8129 9.081165 304.2950 9.898945 304.7771 11.01056 305.2592 12.28614 305.7414 13.37133 306.2235 14.09620 306.7056 14.63916 307.1877 15.31458 307.6698 16.10950 308.1519 17.04992 308.6341 18.19950 309.1162 19.45935 309.5983 20.73916 310.0804 22.06213 310.5625 23.25389 311.0446 24.00202 311.5268 24.30505 312.0089 24.47282 312.4910 24.63997 312.9731 24.68534 313.4552 24.44487 313.9373 23.89632 314.4195 23.17632 314.9016 22.35351 315.3837 21.42463 315.8658 20.52753 316.3479 19.85792 316.8300 19.05642 317.3121 17.72770 317.7943 15.92078 318.2764 14.19043 318.7585 12.89032 319.2406 11.95021 319.7227 10.96272 320.2048 9.881313 320.6870 8.826736 321.1691 7.822735 321.6512 6.900421 322.1333 6.138023 322.6154 5.590839 323.0975 5.188396 323.5797 4.760090 324.0618 4.204361 324.5439 3.803143 325.0260 3.796356 325.5081 4.007389 325.9902 4.076107 326.4724 3.870396 326.9545 3.531704 327.4366 3.244789 327.9187 2.983906 328.4008 2.902504 328.8829 3.229515 329.3651 3.676018 329.8472 3.835262 330.3293 3.605350 330.8114 3.304646 331.2935 3.272701 331.7756 3.543129 332.2578 3.844963 332.7399 4.206360 333.2220 4.526478 333.7041 4.756821 334.1862 4.885403 334.6683 4.862705 335.1505 4.597645 335.6326 4.150478 336.1147 3.958572 336.5968 4.251316 337.0789 4.524067 337.5610 4.452862 338.0432 4.195648 338.5253 4.195812 339.0074 4.718670 339.4895 5.481972 339.9716 5.679451 340.4537 5.021126 340.9359 4.423645 341.4180 4.017540 341.9001 3.777370 342.3822 3.697861 342.8643 3.778122 343.3464 3.968761 343.8286 4.217690 344.3107 4.572697 344.7928 4.836452 345.2749 4.913631 345.7570 4.962997 346.2391 5.089764 346.7213 5.303162 347.2034 5.576408 347.6855 5.892021 348.1676 6.256710 348.6497 6.588085 349.1318 6.975491 349.6140 7.273121 350.0961 7.377380 350.5782 7.336372 351.0603 7.249210 351.5424 7.163208 352.0245 7.097866 352.5067 7.137386 352.9888 7.437401 353.4709 7.642010 353.9530 7.703556 354.4351 7.650261 354.9172 7.499840 355.3994 7.260082 355.8815 6.963032 356.3636 6.665161 356.8457 6.413513 357.3278 6.054985 357.8099 5.614567 358.2920 5.055958 358.7741 4.217743 359.2563 3.172413 359.7384 2.283844 360.2205 1.944118 360.7026 2.235470 361.1847 2.279224 361.6668 1.757339 362.1490 1.334290 362.6311 1.364227 363.1132 1.646465 363.5953 1.773266 364.0774 1.487083 364.5595 0.8877980 365.0417 0.3925090 365.5238 4.1653000E-02 366.0059 0.2883340 366.4880 0.1884800 366.9701 2.1548999E-02 367.4522 8.7077998E-02 367.9344 6.5265998E-02 368.4165 0.2768330 368.8986 0.2830920 369.3807 2.0668000E-02 369.8628 0.2461200 370.3449 0.4392850 370.8271 0.5099600 371.3092 0.3405650 371.7913 2.2461001E-02 372.2734 0.4003410 372.7555 0.6567500 373.2376 0.7914330 373.7198 0.7809300 374.2019 0.4301760 374.6840 0.1747820 375.1661 0.2647710 375.6482 0.5140610 376.1303 0.6203100 376.6125 0.4136350 377.0946 3.8231000E-02 377.5767 0.1978950 378.0588 0.2825700 378.5409 0.2578740 379.0230 1.9714000E-02 379.5052 0.2522850 379.9873 0.4291460 380.4694 0.4847870 380.9515 0.4537390 381.4336 0.3317640 381.9157 0.1215780 382.3979 1.6407000E-02 382.8800 9.2390003E-03 383.3621 1.0468000E-02 383.8442 7.7972002E-02 384.3263 0.2367060 384.8084 0.3324170 385.2906 0.2706490 385.7727 9.9953003E-02 386.2548 0.1187440 386.7369 0.4401930 387.2190 0.5985320 387.7011 0.2244190 388.1833 0.3490680 388.6654 0.6051670 389.1475 0.2616420 389.6296 7.3265001E-02 390.1117 0.2631760 390.5938 1.173458 391.0760 1.879185 391.5581 2.104370 392.0402 2.035805 392.5223 1.885769 393.0044 1.636578 393.4865 1.507175 393.9687 1.632477 394.4508 1.915379 394.9329 2.259720 395.4150 2.672390 395.8971 2.953682 396.3792 2.864315 396.8614 2.436863 397.3435 2.144127 397.8256 2.091732 398.3077 2.101692 398.7898 2.101353 399.2719 2.073032 399.7540 1.960625 400.2361 1.725147 400.7183 1.406059 401.2004 1.108105 401.6825 0.7553250 402.1646 0.5460660 402.6467 0.5783270 403.1288 0.7430420 403.6110 0.9318960 404.0931 1.115566 404.5752 1.300701 405.0573 1.499245 405.5394 1.720776 406.0215 1.896549 406.5037 1.983551 406.9858 2.071415 407.4679 2.144592 407.9500 2.253368 408.4321 2.541317 408.9142 3.129219 409.3964 3.901081 409.8785 4.330231 410.3606 4.138351 410.8427 3.936237 411.3248 3.689350 411.8069 3.500523 412.2891 3.483654 412.7712 3.659069 413.2533 3.931538 413.7354 4.180531 414.2175 4.400742 414.6996 4.623150 415.1818 4.892231 415.6639 5.120209 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